(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol

C16H27NO4 — CID 93161575

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCOC)Cc1cccc(OC)c1OC
InChIInChI=1S/C16H27NO4/c1-5-14(18)12-17(9-10-19-2)11-13-7-6-8-15(20-3)16(13)21-4/h6-8,14,18H,5,9-12H2,1-4H3/t14-/m0/s1
InChIKeyLIEVUTNOQGSOTC-AWEZNQCLSA-N
MW297.40 g/mol
LogP1.92
Rot. Bonds10

About (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol

(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol (PubChem CID 93161575) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
PubChem CID93161575
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
SMILESCC[C@H](O)CN(CCOC)Cc1cccc(OC)c1OC
InChIInChI=1S/C16H27NO4/c1-5-14(18)12-17(9-10-19-2)11-13-7-6-8-15(20-3)16(13)21-4/h6-8,14,18H,5,9-12H2,1-4H3/t14-/m0/s1
InChIKeyLIEVUTNOQGSOTC-AWEZNQCLSA-N
XLogP1.92
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161579
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161589
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]pentan-2-ol
CID 46007066
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161562
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
1-(4-chlorophenoxy)-3-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]propan-2-ol
CID 46007052
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46007027
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
(2R)-1-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93161162

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol (CID 93161575) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol is CC[C@H](O)CN(CCOC)Cc1cccc(OC)c1OC.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol?
The InChIKey is LIEVUTNOQGSOTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-14(18)12-17(9-10-19-2)11-13-7-6-8-15(20-3)16(13)21-4/h6-8,14,18H,5,9-12H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol has a molecular weight of 297.40 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol is sourced from PubChem (CID 93161575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).